Geometry & MOs

Info

ID:	226123
PubChem CID:	87325822
Reduced:	NC21H25 (2)
Stoich.:	AB21C25 (2)
Weight, g/mol:	426.088341
ΔH_f, kcal/mol:	148.54
Dipole, Da:	0.64
IP(EA), eV:	-8.68(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3,4-difluorocyclopentyl)-2-(4-ethylsulfonylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC(C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)C)(C)C.CC(C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)C)(C)C

DOS

IR

Vibrations